Theoretical High-resolution Spectroscopy Beyond Ccsd(t): The Interstellar Anions Cn−, Cch−, C3n−, And C4h−

Botschwina, Peter

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https://hdl.handle.net/2142/51045 Copy

Description

Title

Theoretical High-resolution Spectroscopy Beyond Ccsd(t): The Interstellar Anions Cn−, Cch−, C3n−, And C4h−

Author(s)

Botschwina, Peter

Contributor(s)

• Oswald, Rainer
• Sebald, Peter
• Schröder, Benjamin

Issue Date

2014-06-18

Keyword(s)

Mini-symposium: Beyond the Mass-to-Charge Ratio: Spectroscopic Probes of the Structures of Ions

Abstract

Using extended coupled cluster methods well beyond fc-CCSD(T), spectroscopic properties of several molecular anions of astrochemical interest have been calculated. Excellent agreement with MW data is observed for CN$^{-}$, CCH$^{-}$, C$_{3}$N$^{-}$, and C$_{4}$H$^{-}$ and accurate equilibrium structures are presented for all four species. The results for CCH$^{-}$ are superior to recent theoretical results of Huang and Lee\footnote{X.~Huang, T.~J.~Lee \textit{J.~Chem.~Phys.} \textbf{2009}, {\textit{131}}, 104301.} and confirm the quality of our earlier predictions.\footnote{M.~Mladenovi\'{c}, P.~Botschwina, P.~Sebald, S.~Carter, \textit{Theor.~Chem.~Acc.} \textbf{1998}, \textit{100}, 134.} The new calculations predict $\nu_1$ = 3209.3~cm$^{-1}$, $\nu_2$~(band origin) = 510.0~cm$^{-1}$, and $\nu_3$ = 1804.4~cm$^{-1}$, estimated errors not exceeding 1~cm$^{-1}$.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51045

DOI

https://doi.org/10.15278/isms.2014.WG10

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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